2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H12F3NO3S — CID 78990159

IUPAC2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)CC(F)(F)F)c(C)s1
InChIInChI=1S/C11H12F3NO3S/c1-6-3-8(7(2)19-6)10(18)15(4-9(16)17)5-11(12,13)14/h3H,4-5H2,1-2H3,(H,16,17)
InChIKeyYPIRVXWVYYBRCR-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.45
Rot. Bonds4

About 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990159) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990159
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)CC(F)(F)F)c(C)s1
InChIInChI=1S/C11H12F3NO3S/c1-6-3-8(7(2)19-6)10(18)15(4-9(16)17)5-11(12,13)14/h3H,4-5H2,1-2H3,(H,16,17)
InChIKeyYPIRVXWVYYBRCR-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990637
2,5-dimethyl-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 71866467
2-[(2-fluoro-3-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81481850
2-[(1,5-dimethylpyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78925294
2-[(2,5-dichlorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990430
2-[(2-fluorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990578
2-[(2-chloro-5-hydroxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106500354
2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990464
2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81322907
2-[(5-ethylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258299
2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115368686
2,5-dimethyl-N-(2,2,2-trifluoroethoxy)thiophene-3-carboxamide
CID 81339728

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990159) is 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1cc(C(=O)N(CC(=O)O)CC(F)(F)F)c(C)s1.
What is the InChIKey of 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YPIRVXWVYYBRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-6-3-8(7(2)19-6)10(18)15(4-9(16)17)5-11(12,13)14/h3H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).